fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

C29H24F2N2O8S — CID 166140342

IUPACfluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)N(C(C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)OF)[nH]c13)C2=O
InChIInChI=1S/C29H24F2N2O8S/c1-14(33-27(34)19-11-22(39-2)23(40-3)12-20(19)28(33)35)17-6-5-7-18-24(26(29(36)41-31)32-25(17)18)15-8-9-16(21(30)10-15)13-42(4,37)38/h5-12,14,32H,13H2,1-4H3
InChIKeyBBKKFANSVZXRIZ-UHFFFAOYSA-N
MW598.58 g/mol
LogP4.93
Rot. Bonds8

About fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 166140342) has the molecular formula C29H24F2N2O8S and a molecular weight of 598.58 g/mol. Its IUPAC name is fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namefluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID166140342
Molecular FormulaC29H24F2N2O8S
Molecular Weight598.58 g/mol
Exact Mass598.12
IUPAC Namefluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)N(C(C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)OF)[nH]c13)C2=O
InChIInChI=1S/C29H24F2N2O8S/c1-14(33-27(34)19-11-22(39-2)23(40-3)12-20(19)28(33)35)17-6-5-7-18-24(26(29(36)41-31)32-25(17)18)15-8-9-16(21(30)10-15)13-42(4,37)38/h5-12,14,32H,13H2,1-4H3
InChIKeyBBKKFANSVZXRIZ-UHFFFAOYSA-N
XLogP4.93
TPSA132.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 166140342) is fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is COc1cc2c(cc1OC)C(=O)N(C(C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)OF)[nH]c13)C2=O.
What is the InChIKey of fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is BBKKFANSVZXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O8S/c1-14(33-27(34)19-11-22(39-2)23(40-3)12-20(19)28(33)35)17-6-5-7-18-24(26(29(36)41-31)32-25(17)18)15-8-9-16(21(30)10-15)13-42(4,37)38/h5-12,14,32H,13H2,1-4H3.
What are the key properties of fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 598.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).